2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C25H25NO8S — CID 135801082

About 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 135801082) has the molecular formula C25H25NO8S and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 135801082
• Molecular Formula: C25H25NO8S
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.13
• IUPAC Name: 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OCC)cc1
• InChI: InChI=1S/C25H25NO8S/c1-4-32-17-9-7-16(8-10-17)26-24-22(25(30)33-5-2)23(29)20(35-24)13-15-6-11-18(19(12-15)31-3)34-14-21(27)28/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13+,26-24-
• InChIKey: ZFYIEGBEUAHPQJ-GQKMNLJRSA-N
• XLogP: 4.75
• TPSA: 123.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 135801082) is 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C\c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OCC)cc1.

What is the InChIKey of 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is ZFYIEGBEUAHPQJ-GQKMNLJRSA-N. The full InChI is InChI=1S/C25H25NO8S/c1-4-32-17-9-7-16(8-10-17)26-24-22(25(30)33-5-2)23(29)20(35-24)13-15-6-11-18(19(12-15)31-3)34-14-21(27)28/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13+,26-24-.

What are the key properties of 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?

2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 499.54 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 135801082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).